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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jun-2020	g242102	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-45.41165013; eV
	29-Jun-2020	g241101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-39.16072473; eV
	29-Jun-2020	g241103	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-38.78536655; eV
	19-May-2020	TS5	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311G(D,P)	-1776.01597695; Eh
	25-Jun-2024	/Intermediates/Pd/100 C3H8N2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-311.98227148; eV
	25-Jun-2024	/Intermediates/Rh/100 C8H10	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-438.07253701; eV
	25-Jun-2024	/Intermediates/Pt/100 C4H4S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-333.53016422; eV
	4-Sep-2023	dlpnoSP_H3	García-Padilla, Eduardo	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; autoaux	-1133.92515023; Eh
	30-Sep-2021	/DCM/EG_LG_DCM sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-398.945886688; Eh
	16-Jan-2026	/FG_dataset/group2/zn/0001 zn-3401-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-93.99840433; eV

Results 17821-17830 of 103529 (Search time: 0.011 seconds).